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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-65.937307
Energy at 298.15K 
HF Energy-65.937307
Nuclear repulsion energy116.201327
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3321 3236 0.01      
2 A1 1774 1729 576.23      
3 A1 1610 1569 0.09      
4 A1 1161 1132 77.97      
5 A1 1044 1017 76.04      
6 A1 813 793 33.42      
7 A1 692 674 3.58      
8 A2 822 801 0.00      
9 A2 536 522 0.00      
10 B1 752 732 56.62      
11 B1 673 656 58.25      
12 B1 231 225 2.11      
13 B2 3290 3206 10.95      
14 B2 1306 1273 6.84      
15 B2 1022 996 78.13      
16 B2 940 916 62.64      
17 B2 846 825 7.02      
18 B2 476 464 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10653.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10381.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G
ABC
0.29690 0.13013 0.09047

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.820
O2 0.000 0.000 2.043
O3 0.000 1.142 -0.027
O4 0.000 -1.142 -0.027
C5 0.000 0.675 -1.378
C6 0.000 -0.675 -1.378
H7 0.000 1.427 -2.149
H8 0.000 -1.427 -2.149

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.22371.42181.42182.29922.29923.29373.2937
O21.22372.36472.36473.48753.48754.42854.4285
O31.42182.36472.28421.42922.26452.14073.3319
O41.42182.36472.28422.26451.42923.33192.1407
C52.29923.48751.42922.26451.35081.07662.2393
C62.29923.48752.26451.42921.35082.23931.0766
H73.29374.42852.14073.33191.07662.23932.8540
H83.29374.42853.33192.14072.23931.07662.8540

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.498 C1 O4 C6 107.498
O2 C1 O3 126.557 O2 C1 O4 126.557
O3 C1 O4 106.886 O3 C5 C6 109.059
O3 C5 H7 116.663 O4 C6 C5 109.059
O4 C6 H8 116.663 C5 C6 H8 134.278
C6 C5 H7 134.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.053      
2 O -0.059      
3 O -0.171      
4 O -0.171      
5 C -0.045      
6 C -0.045      
7 H 0.220      
8 H 0.220      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -5.314 5.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.630 0.000 0.000
y 0.000 -34.821 0.000
z 0.000 0.000 -33.560
Traceless
 xyz
x 0.561 0.000 0.000
y 0.000 -1.226 0.000
z 0.000 0.000 0.665
Polar
3z2-r21.330
x2-y21.191
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.083 0.000 0.000
y 0.000 5.889 0.000
z 0.000 0.000 7.888


<r2> (average value of r2) Å2
<r2> 96.789
(<r2>)1/2 9.838